LAMMPS (15 Jun 2020)
  using 1 OpenMP thread(s) per MPI task
# Demonstrate SNAP W potential

# Initialize simulation

variable nsteps index 100
variable nrep equal 4
variable a equal 3.1803
units           metal

# generate the box and atom positions using a BCC lattice

variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4

boundary        p p p

lattice         bcc $a
lattice         bcc 3.1803
Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
region          box block 0 ${nx} 0 ${ny} 0 ${nz}
region          box block 0 4 0 ${ny} 0 ${nz}
region          box block 0 4 0 4 0 ${nz}
region          box block 0 4 0 4 0 4
create_box      1 box
Created orthogonal box = (0.0 0.0 0.0) to (12.7212 12.7212 12.7212)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 128 atoms
  create_atoms CPU = 0.000 seconds

mass 1 183.84

# choose potential

include W_2940_2017_2.snap
# DATE: 2017-02-20 UNITS: metal CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. "Quantum-Accurate Molecular Dynamics Potential for Tungsten" arXiv:1702.07042 [physics.comp-ph]
#
# Definition of SNAP+ZBL potential.
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 74

# Specify hybrid with SNAP and ZBL

pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
pair_style hybrid/overlay zbl 4 4.8 snap
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff 1 1 zbl 74 ${zblz}
pair_coeff 1 1 zbl 74 74
pair_coeff * * snap W_2940_2017_2.snapcoeff W_2940_2017_2.snapparam W
Reading potential file W_2940_2017_2.snapcoeff with DATE: 2017-02-20
SNAP Element = W, Radius 0.5, Weight 1 
Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20
SNAP keyword rcutfac 4.73442 
SNAP keyword twojmax 8 
SNAP keyword rfac0 0.99363 
SNAP keyword rmin0 0 
SNAP keyword bzeroflag 0 
SNAP keyword quadraticflag 0 

#Nomenclature on the snap files are Element_DakotaID_Year_Month

# Setup output

thermo          10
thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459 loop geom
fix 1 all nve
run             ${nsteps}
run             100
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair zbl, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair snap, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.268 | 4.268 | 4.268 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -11.028325            0    -10.98985     3010.497 
      10    293.10848   -11.027441            0   -10.989849    3259.9445 
      20    273.14727   -11.024881            0   -10.989849    3979.8968 
      30    242.20285   -11.020912            0   -10.989849    5089.0797 
      40    203.51992    -11.01595            0   -10.989849    6462.9419 
      50    161.14556   -11.010515            0   -10.989848    7948.1798 
      60    119.47232    -11.00517            0   -10.989848    9380.8543 
      70    82.729175   -11.000458            0   -10.989848    10606.025 
      80    54.483648   -10.996835            0   -10.989848    11496.424 
      90    37.225263   -10.994622            0   -10.989847    11967.579 
     100    32.094224   -10.993964            0   -10.989847    11987.181 
Loop time of 2.29953 on 1 procs for 100 steps with 128 atoms

Performance: 1.879 ns/day, 12.775 hours/ns, 43.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.2988     | 2.2988     | 2.2988     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00027108 | 0.00027108 | 0.00027108 |   0.0 |  0.01
Output  | 0.00014758 | 0.00014758 | 0.00014758 |   0.0 |  0.01
Modify  | 0.00010991 | 0.00010991 | 0.00010991 |   0.0 |  0.00
Other   |            | 0.0001643  |            |       |  0.01

Nlocal:    128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    727 ave 727 max 727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3712 ave 3712 max 3712 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  7424 ave 7424 max 7424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7424
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:02
